phenyl N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate

C24H24N6O2 — CID 135142706

IUPACphenyl N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate
SMILESN#CCC1CCC(n2c(CNC(=O)Oc3ccccc3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C24H24N6O2/c25-12-10-16-6-8-17(9-7-16)30-21(15-28-24(31)32-18-4-2-1-3-5-18)29-20-14-27-23-19(22(20)30)11-13-26-23/h1-5,11,13-14,16-17H,6-10,15H2,(H,26,27)(H,28,31)
InChIKeyLWUSEYAEKRGZCX-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.85
Rot. Bonds5

About phenyl N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate

phenyl N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate (PubChem CID 135142706) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is phenyl N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate.

Molecular Properties

Compound Namephenyl N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate
PubChem CID135142706
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Namephenyl N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate
SMILESN#CCC1CCC(n2c(CNC(=O)Oc3ccccc3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C24H24N6O2/c25-12-10-16-6-8-17(9-7-16)30-21(15-28-24(31)32-18-4-2-1-3-5-18)29-20-14-27-23-19(22(20)30)11-13-26-23/h1-5,11,13-14,16-17H,6-10,15H2,(H,26,27)(H,28,31)
InChIKeyLWUSEYAEKRGZCX-UHFFFAOYSA-N
XLogP4.85
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze phenyl N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate?
The IUPAC name of phenyl N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate (CID 135142706) is phenyl N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate.
What is the SMILES notation for phenyl N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate?
The canonical SMILES for phenyl N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate is N#CCC1CCC(n2c(CNC(=O)Oc3ccccc3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of phenyl N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate?
The InChIKey is LWUSEYAEKRGZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c25-12-10-16-6-8-17(9-7-16)30-21(15-28-24(31)32-18-4-2-1-3-5-18)29-20-14-27-23-19(22(20)30)11-13-26-23/h1-5,11,13-14,16-17H,6-10,15H2,(H,26,27)(H,28,31).
What are the key properties of phenyl N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate?
phenyl N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate has a molecular weight of 428.50 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate is sourced from PubChem (CID 135142706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).